[(3R,4S)-4-(morpholin-4-ylmethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 576995
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: [C@@H]1([C@H](CN(C1)CCCc1ccccc1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)CCCc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c22-16-19-15-21(8-4-7-17-5-2-1-3-6-17)14-18(19)13-20-9-11-23-12-10-20/h1-3,5-6,18-19,22H,4,7-16H2/t18-,19-/m1/s1
• InChIKey: BIXKQSWMKWDWMV-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.678179
• LogD (pH = 7.4): -1.1281794
• Log P: 1.4836179
• 摩尔折射率: 94.902 cm^3
• 极化性: 37.10751 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.7
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7